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ChemSpider 2D Image | Aciclovir | C8H11N5O3

Aciclovir

  • Molecular FormulaC8H11N5O3
  • Average mass225.205 Da
  • Monoisotopic mass225.086182 Da
  • ChemSpider ID1945

More details:



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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Aciclovir [Wiki]
2-Amino-9-[(2-hydroxyethoxy)methyl]-1,9-dihydro-6H-purin-6-on [German] [ACD/IUPAC Name]
2-Amino-9-[(2-hydroxyethoxy)methyl]-1,9-dihydro-6H-purin-6-one [ACD/IUPAC Name]
2-Amino-9-[(2-hydroxyéthoxy)méthyl]-1,9-dihydro-6H-purin-6-one [French] [ACD/IUPAC Name]
2-amino-9-{[(2-hydroxyethyl)oxy]methyl}-1,9-dihydro-6H-purin-6-one
59277-89-3 [RN]
6H-Purin-6-one, 2-amino-1,9-dihydro-9-((2-hydroxyethoxy)methyl)-
6H-Purin-6-one, 2-amino-1,9-dihydro-9-[(2-hydroxyethoxy)methyl]- [ACD/Index Name]
9-((2-Hydroxyethoxy)methyl)guanine
9-(2-Hydroxyethoxy)methylguanine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

DRG 0008 [DBID]
A1562_SIGMA [DBID]
A4669_SIGMA [DBID]
AIDS007944 [DBID]
AIDS-007944 [DBID]
AIDS155797 [DBID]
AIDS-155797 [DBID]
AIDS180013 [DBID]
AIDS-180013 [DBID]
BAS 00485787 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White powder Novochemy [NC-20607]
      YELLOWISH CRYSTALLINE POWDER NIH Clinical Collection [SMR000058225]
    • Safety:

      20/21/36/37/39 Novochemy [NC-20607]
      36/37/38 Novochemy [NC-20607]
      GHS07 Biosynth Q-200592
      GHS07; GHS09 Novochemy [NC-20607]
      H315; H319; H335 Biosynth Q-200592
      H332; H403 Novochemy [NC-20607]
      IRRITANT Matrix Scientific 047877
      Irritant SynQuest 4H48-1-2X
      None LKT Labs [A1096]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-20607]
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-200592
      Warning Biosynth Q-200592
      Warning Novochemy [NC-20607]
      Xn Novochemy [NC-20607]
    • Target Organs:

      Antibiotic; DNA/RNA Synthesis inhibitor TargetMol T1454
    • Drug Status:

      approved BIONET-Key Organics KS-1027
    • Compound Source:

      synthetic Microsource [01503603]
    • Bio Activity:

      Acyclovir, a molecule tailored to inactivate the thymidine kinase of the herpesvirus, is a guanosine analogue antiviral drug. MedChem Express http://www.medchemexpress.com/iloperidone.html, HY-17422
      Acyclovir, a molecule tailored to inactivate the thymidine kinase of the herpesvirus, is a guanosine analogue antiviral drug. It is a drug for HSV infection by GlaxoSmithKline.;IC50 Value: 0.53-0.75 uM [3];Target: HSV;In vitro: Acyclovir sensitivity was determined in a plaque-reduction assay in Vero cells. IC50 Values were consistently 2-3 fold lower in B2 compared with the H strain of Vero cells. HSV Type 2 strains were 2-10-fold less sensitive than Type 1 strains [2]. ;In vivo: two patients experienced a recurrence during treatment with oral acyclovir (200 mg 4 times daily) for up to 12 weeks, compared with nine during placebo treatment (P = 0.016). There was no difference between acyclovir and placebo in the time to the next recurrence following completion of treatment [3]. low-dose oral acyclovirmay be effective in the prevention of HSV infection during OKT3 treatment of seropositive patients. Continuation of acyclovir prophylaxis for two to four weeks following the conclusio MedChem Express HY-17422
      Anti-infection MedChem Express HY-17422
      Anti-infection; MedChem Express HY-17422
      Antiviral agent, active against herpes simplex viruses HSV-1 and HSV-2 (EC50 values are 0.85 and 0.86 ?M respectively). Interferes with viral DNA polymerization through competitive inhibition with gua nosine triphosphate. Induces apoptosis in cells transfected with HSV-TK (suicidal gene therapy). Tocris Bioscience 2513
      Antiviral agent, active against herpes simplex viruses HSV-1 and HSV-2 (EC50 values are 0.85 and 0.86 ?M respectively). Interferes with viral DNA polymerization through competitive inhibition with guanosine triphosphate. Induces apoptosis in cells transfected with HSV-TK (suicidal gene therapy). Tocris Bioscience 2513
      Antiviral agent, active against herpes simplex viruses HSV-1 and HSV-2 (EC50 values are 0.85 and 0.86 muM respectively). Interferes with viral DNA polymerization through competitive inhibition with guanosine triphosphate. Induces apoptosis in cells transfected with HSV-TK (suicidal gene therapy). Tocris Bioscience 2513
      Antiviral agent. Zerenex Molecular [ZBioX-0189]
      DNA Damage/DNA Repair;Microbiology & Virology TargetMol T1454
      DNA synthesis inhibitor TargetMol T1454
      Enzymes Tocris Bioscience 2513
      HSV MedChem Express HY-17422
      Inhibits viral DNA polymerase; antiherpetic agent Tocris Bioscience 2513
      Polymerases Tocris Bioscience 2513
      RNA/DNA Polymerase Tocris Bioscience 2513
  • Gas Chromatography

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.762
Molar Refractivity: 52.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.76
ACD/LogD (pH 5.5): -1.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.85
ACD/LogD (pH 7.4): -1.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.81
Polar Surface Area: 115 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 83.7±7.0 dyne/cm
Molar Volume: 127.2±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-012  (Modified Grain method)
    Subcooled liquid VP: 1.91E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.749E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.27  (KowWin est)
  Log Kaw used:  -17.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.802
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4517
   Biowin2 (Non-Linear Model)     :   0.0758
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8528  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6425  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3654
   Biowin6 (MITI Non-Linear Model):   0.1279
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8290
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.55E-008 Pa (1.91E-010 mm Hg)
  Log Koa (Koawin est  ): 12.802
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  118 
       Octanol/air (Koa) model:  1.56 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.5222 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.727 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -4.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.245E+015  hours   (1.769E+014 days)
    Half-Life from Model Lake :  4.63E+016  hours   (1.929E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.17e-008       1.44         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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